Atsushi Togo
(MaDIS, National Institute for Materials Science
)
Collection
MDR phonon calculation database
Citation
Description:
(abstract)Ab-initio phonon calculation for KAs4ClO6 / P6/mmm (191)
Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
Data origin type: simulation
Rights:
-
Creative Commons BY Attribution 4.0 International
Creative Commons Attribution 4.0 International
Keyword: Phonon, KAs4ClO6, P6/mmm (191)
Date published:
Publisher: NIMS
Journal:
Funding:
- MEXT (Supported by MEXT Japan through ESISM (Elements Strategy Initiative for Structural Materials) of Kyoto University)
Manuscript type: Not a journal article
MDR DOI:
First published URL: http://phonondb.mtl.kyoto-u.ac.jp/
Related item:
- refers
Other identifier(s):
Contact agent: Atsushi Togo (NIMS) togo.atsushi@nims.go.jp
Updated at: 2023-05-14 18:51:50 +0900
Published on MDR: 2023-05-14 23:42:22 +0900
Name / 名称 : KAs4ClO6
Description / 試料の説明 : KAs4ClO6
Material type / 試料種別 :
Material type description / 試料種別の説明 :
Identifier / 識別子 : mp-556233
Specimen ID / 試料ID :
Description / 化学組成の説明 : KAs4ClO6, Z=1
Category / カテゴリ :
Category description / カテゴリの説明 :
Chemical composition ID / 組成ID : mp-556233
Description / 説明 : KAs4ClO6 / P6/mmm (191)
Specimen ID / 試料ID :
Category / カテゴリ :
Category description / カテゴリの説明 : KAs4ClO6 / P6/mmm (191)
Name / 名称 : phonopy
Version / バージョン :
Description / 説明 :
Software ID / ソフトウェアID : https://github.com/phonopy/phonopy
Name / 名称 : spglib
Version / バージョン :
Description / 説明 :
Software ID / ソフトウェアID : https://github.com/spglib/spglib
Name / 名称 : VASP
Version / バージョン :
Description / 説明 :
Software ID / ソフトウェアID : https://www.vasp.at/
Description / 説明 : Calculation details are found in the phonon raw data.
Category / カテゴリ :
Category description / カテゴリの説明 : First principles phonon calculation
Calculated at / 計算時刻 :
| Filename | Size | |||
|---|---|---|---|---|
| Filename |
band_structure.png
(Thumbnail)
image/png |
Size | 67.8 KB | Detail |
| Filename |
projected_dos.png
image/png |
Size | 34.8 KB | Detail |
| Filename |
thermal_properties.png
image/png |
Size | 26.7 KB | Detail |
| Filename |
total_dos.png
image/png |
Size | 22.4 KB | Detail |
| Filename |
phonopy_params.yaml.xz
application/x-xz |
Size | 7.07 KB | Detail |
| Filename |
vasp-settings.tar.lzma
application/x-xz |
Size | 840 Bytes | Detail |